[(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C27H30F4N6O5 — CID 146348123

IUPAC[(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCNC(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C27H30F4N6O5/c1-32-22(38)9-5-4-8-20(42-26(41)36(2)3)24(39)34-18-7-6-12-37(25(18)40)15-21-33-19-14-17(28)13-16(23(19)35-21)10-11-27(29,30)31/h5-7,9,12-14,20H,4,8,10-11,15H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)/b9-5+/t20-/m0/s1
InChIKeyHTXDMQUXQMXUQW-MRSBXDGLSA-N
MW594.57 g/mol
LogP3.49
Rot. Bonds11

About [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348123) has the molecular formula C27H30F4N6O5 and a molecular weight of 594.57 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348123
Molecular FormulaC27H30F4N6O5
Molecular Weight594.57 g/mol
Exact Mass594.22
IUPAC Name[(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCNC(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C27H30F4N6O5/c1-32-22(38)9-5-4-8-20(42-26(41)36(2)3)24(39)34-18-7-6-12-37(25(18)40)15-21-33-19-14-17(28)13-16(23(19)35-21)10-11-27(29,30)31/h5-7,9,12-14,20H,4,8,10-11,15H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)/b9-5+/t20-/m0/s1
InChIKeyHTXDMQUXQMXUQW-MRSBXDGLSA-N
XLogP3.49
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348123) is [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CNC(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is HTXDMQUXQMXUQW-MRSBXDGLSA-N. The full InChI is InChI=1S/C27H30F4N6O5/c1-32-22(38)9-5-4-8-20(42-26(41)36(2)3)24(39)34-18-7-6-12-37(25(18)40)15-21-33-19-14-17(28)13-16(23(19)35-21)10-11-27(29,30)31/h5-7,9,12-14,20H,4,8,10-11,15H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)/b9-5+/t20-/m0/s1.
What are the key properties of [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 594.57 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).